4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide

C15H25N3S — CID 53361064

IUPAC4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide
SMILESCCCCNc1ccc(C(=S)NCCN(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-4-5-10-16-14-8-6-13(7-9-14)15(19)17-11-12-18(2)3/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyYSEVDVFIWSMMKE-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.73
Rot. Bonds8

About 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide

4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide (PubChem CID 53361064) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide
PubChem CID53361064
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide
SMILESCCCCNc1ccc(C(=S)NCCN(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-4-5-10-16-14-8-6-13(7-9-14)15(19)17-11-12-18(2)3/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyYSEVDVFIWSMMKE-UHFFFAOYSA-N
XLogP2.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide?
The IUPAC name of 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide (CID 53361064) is 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide.
What is the SMILES notation for 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide?
The canonical SMILES for 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide is CCCCNc1ccc(C(=S)NCCN(C)C)cc1.
What is the InChIKey of 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide?
The InChIKey is YSEVDVFIWSMMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-4-5-10-16-14-8-6-13(7-9-14)15(19)17-11-12-18(2)3/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,19).
What are the key properties of 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide?
4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide has a molecular weight of 279.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide is sourced from PubChem (CID 53361064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).