1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

C11H17N3OS2 — CID 5172669

IUPAC1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C)c1
InChIInChI=1S/C11H17N3OS2/c1-3-4-5-12-11(16)14-13-10(15)9-6-8(2)17-7-9/h6-7H,3-5H2,1-2H3,(H,13,15)(H2,12,14,16)
InChIKeyRZHQRHLUCMJPHQ-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.97
Rot. Bonds4

About 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea

1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea (PubChem CID 5172669) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
PubChem CID5172669
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C)c1
InChIInChI=1S/C11H17N3OS2/c1-3-4-5-12-11(16)14-13-10(15)9-6-8(2)17-7-9/h6-7H,3-5H2,1-2H3,(H,13,15)(H2,12,14,16)
InChIKeyRZHQRHLUCMJPHQ-UHFFFAOYSA-N
XLogP1.97
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-acetyl-5-methylthiophene-3-carbohydrazide
CID 131134139
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
CID 17373493
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
CID 9220418
1-butyl-3-[[4-[(4-ethoxyphenoxy)methyl]benzoyl]amino]thiourea
CID 8626364
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
CID 4284157
N-butyl-3,5-dimethylbenzamide
CID 17190927
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
CID 171395593
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea (CID 5172669) is 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1csc(C)c1.
What is the InChIKey of 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is RZHQRHLUCMJPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-3-4-5-12-11(16)14-13-10(15)9-6-8(2)17-7-9/h6-7H,3-5H2,1-2H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea?
1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 271.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-methylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 5172669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).