1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea

C21H32N6OS — CID 164620704

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H32N6OS/c1-13(2)16-7-9-17(10-8-16)14(3)12-25-21(28)27-19(22)24-11-5-6-18-15(4)26-20(23)29-18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,23,26)(H4,22,24,25,27,28)
InChIKeyMLGLIGBDVREXSK-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.51
Rot. Bonds8

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea (PubChem CID 164620704) has the molecular formula C21H32N6OS and a molecular weight of 416.60 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea
PubChem CID164620704
Molecular FormulaC21H32N6OS
Molecular Weight416.60 g/mol
Exact Mass416.24
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H32N6OS/c1-13(2)16-7-9-17(10-8-16)14(3)12-25-21(28)27-19(22)24-11-5-6-18-15(4)26-20(23)29-18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,23,26)(H4,22,24,25,27,28)
InChIKeyMLGLIGBDVREXSK-UHFFFAOYSA-N
XLogP3.51
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea (CID 164620704) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea?
The InChIKey is MLGLIGBDVREXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6OS/c1-13(2)16-7-9-17(10-8-16)14(3)12-25-21(28)27-19(22)24-11-5-6-18-15(4)26-20(23)29-18/h7-10,13-14H,5-6,11-12H2,1-4H3,(H2,23,26)(H4,22,24,25,27,28).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea has a molecular weight of 416.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[2-(4-propan-2-ylphenyl)propyl]urea is sourced from PubChem (CID 164620704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).