1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea

C12H17N7OS2 — CID 18953937

IUPAC1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C12H17N7OS2/c1-6(2)16-11(20)15-3-9-17-7(4-21-9)8-5-22-12(18-8)19-10(13)14/h4-6H,3H2,1-2H3,(H2,15,16,20)(H4,13,14,18,19)
InChIKeyWKOAWUUZSSXSJD-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.38
Rot. Bonds5

About 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea

1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 18953937) has the molecular formula C12H17N7OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
PubChem CID18953937
Molecular FormulaC12H17N7OS2
Molecular Weight339.45 g/mol
Exact Mass339.09
IUPAC Name1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C12H17N7OS2/c1-6(2)16-11(20)15-3-9-17-7(4-21-9)8-5-22-12(18-8)19-10(13)14/h4-6H,3H2,1-2H3,(H2,15,16,20)(H4,13,14,18,19)
InChIKeyWKOAWUUZSSXSJD-UHFFFAOYSA-N
XLogP1.38
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methyl-3-methylsulfonylguanidine
CID 18953912
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methylurea;dihydrochloride
CID 18953932
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
CID 18953876
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
CID 10382866
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
N-[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]acetamide;hydrochloride
CID 45262727
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]urea
CID 60548780
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 54962722

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea (CID 18953937) is 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is WKOAWUUZSSXSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS2/c1-6(2)16-11(20)15-3-9-17-7(4-21-9)8-5-22-12(18-8)19-10(13)14/h4-6H,3H2,1-2H3,(H2,15,16,20)(H4,13,14,18,19).
What are the key properties of 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea?
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 339.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 18953937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).