4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea

C14H26N6OS — CID 139707654

IUPAC4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea
SMILESCC(C)CC/N=C(\N)Nc1nc(CCCCNC(N)=O)cs1
InChIInChI=1S/C14H26N6OS/c1-10(2)6-8-17-12(15)20-14-19-11(9-22-14)5-3-4-7-18-13(16)21/h9-10H,3-8H2,1-2H3,(H3,16,18,21)(H3,15,17,19,20)
InChIKeyOFPZHDANGPZXFX-UHFFFAOYSA-N
MW326.47 g/mol
LogP1.91
Rot. Bonds9

About 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea

4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea (PubChem CID 139707654) has the molecular formula C14H26N6OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea.

Molecular Properties

Compound Name4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea
PubChem CID139707654
Molecular FormulaC14H26N6OS
Molecular Weight326.47 g/mol
Exact Mass326.19
IUPAC Name4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea
SMILESCC(C)CC/N=C(\N)Nc1nc(CCCCNC(N)=O)cs1
InChIInChI=1S/C14H26N6OS/c1-10(2)6-8-17-12(15)20-14-19-11(9-22-14)5-3-4-7-18-13(16)21/h9-10H,3-8H2,1-2H3,(H3,16,18,21)(H3,15,17,19,20)
InChIKeyOFPZHDANGPZXFX-UHFFFAOYSA-N
XLogP1.91
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[4-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-2-yl]acetamide
CID 73439355
N-[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]acetamide
CID 95828294
2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
tert-Butyl (3-(2-aminothiazol-4-yl)propyl)carbamate
CID 177799639
3-{2-[(cyclohexylcarbamoyl)amino]-1,3-thiazol-4-yl}-N-methylpropanamide
CID 27377329
N-(4-Cyclopropyl-1,3-thiazol-2-YL)pyrrolidine-1-carboxamide
CID 47200521
1-(1-Cyclopentylpiperidin-4-yl)-3-(4-cyclopropyl-1,3-thiazol-2-yl)urea
CID 71863048
3-[(4-butan-2-yl-1,3-thiazol-2-yl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 71864253
2-[(4-butan-2-yl-1,3-thiazol-2-yl)carbamoylamino]-N-methylacetamide
CID 72117315
N~1~-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-D-leucinamide
CID 91774625
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(ethylthio)acetamide
CID 91777362
N~1~-[3-(2-amino-1,3-thiazol-4-yl)propyl]-N~2~-methyl-L-leucinamide
CID 91787763

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea?
The IUPAC name of 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea (CID 139707654) is 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea.
What is the SMILES notation for 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea?
The canonical SMILES for 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea is CC(C)CC/N=C(\N)Nc1nc(CCCCNC(N)=O)cs1.
What is the InChIKey of 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea?
The InChIKey is OFPZHDANGPZXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6OS/c1-10(2)6-8-17-12(15)20-14-19-11(9-22-14)5-3-4-7-18-13(16)21/h9-10H,3-8H2,1-2H3,(H3,16,18,21)(H3,15,17,19,20).
What are the key properties of 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea?
4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea has a molecular weight of 326.47 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylurea is sourced from PubChem (CID 139707654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).