1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea

C11H19N3S2 — CID 19703595

IUPAC1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCCC(C)C)n1
InChIInChI=1S/C11H19N3S2/c1-8(2)5-4-6-12-10(15)14-11-13-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyZXBRVBHGJUHSAO-UHFFFAOYSA-N
MW257.43 g/mol
LogP3.17
Rot. Bonds5

About 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea

1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 19703595) has the molecular formula C11H19N3S2 and a molecular weight of 257.43 g/mol. Its IUPAC name is 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID19703595
Molecular FormulaC11H19N3S2
Molecular Weight257.43 g/mol
Exact Mass257.10
IUPAC Name1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NCCCC(C)C)n1
InChIInChI=1S/C11H19N3S2/c1-8(2)5-4-6-12-10(15)14-11-13-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyZXBRVBHGJUHSAO-UHFFFAOYSA-N
XLogP3.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 10861360
1-[3-(2-methylpropoxy)propyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47194230
2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)amino]pentan-1-ol
CID 106158680
1,1-diethyl-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 71346775
N-(4-methyl-1,3-thiazol-2-yl)-4-(propan-2-ylamino)butanamide
CID 60850227
1-ethyl-3-(4-methylpentyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111943351
3-amino-N-(4-methyl-1,3-thiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120468
N-[2-(dimethylamino)ethyl]-N'-(4-methyl-1,3-thiazol-2-yl)oxamide
CID 44997250
N-but-1-en-2-yl-4-methyl-1,3-thiazol-2-amine
CID 143219877
3-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 61196654
2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 4052949
4-methyl-N-propan-2-yl-1,3-thiazol-2-amine
CID 841733

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea (CID 19703595) is 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea is Cc1csc(NC(=S)NCCCC(C)C)n1.
What is the InChIKey of 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is ZXBRVBHGJUHSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S2/c1-8(2)5-4-6-12-10(15)14-11-13-9(3)7-16-11/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 257.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 19703595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).