1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea

C19H24N6O2S — CID 87230423

IUPAC1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CN=C(N)N)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H24N6O2S/c1-11-6-7-15(14(8-11)16(26)12-4-2-3-5-12)24-18(27)25-19-23-10-13(28-19)9-22-17(20)21/h6-8,10,12H,2-5,9H2,1H3,(H4,20,21,22)(H2,23,24,25,27)
InChIKeyNJWLDBJNAYHNKO-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87230423) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
PubChem CID87230423
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(CN=C(N)N)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C19H24N6O2S/c1-11-6-7-15(14(8-11)16(26)12-4-2-3-5-12)24-18(27)25-19-23-10-13(28-19)9-22-17(20)21/h6-8,10,12H,2-5,9H2,1H3,(H4,20,21,22)(H2,23,24,25,27)
InChIKeyNJWLDBJNAYHNKO-UHFFFAOYSA-N
XLogP3.24
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(carbamoylamino)ethyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea;1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(diaminomethylideneamino)ethyl]-1,3-thiazol-2-yl]urea
CID 159575892
1-[5-[(carbamoylamino)methyl]-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-methylphenyl]urea
CID 87231040
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87417578
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazole-5-carboxamide
CID 87230263
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87230354
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 87231462
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea
CID 91003474
2-(dimethylamino)ethyl N-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]carbamate
CID 87231191
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methyl]-1-methylimidazole-4-carboxylic acid
CID 87230786
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-thiazol-2-yl]urea
CID 87231109
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazol-2-yl]urea
CID 59732687
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-N-methylsulfonyl-1,3-thiazole-5-carboxamide;2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]acetic acid
CID 158506231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea (CID 87230423) is 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(CN=C(N)N)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is NJWLDBJNAYHNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-11-6-7-15(14(8-11)16(26)12-4-2-3-5-12)24-18(27)25-19-23-10-13(28-19)9-22-17(20)21/h6-8,10,12H,2-5,9H2,1H3,(H4,20,21,22)(H2,23,24,25,27).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 400.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[5-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).