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

C19H33N3S — CID 53361065

IUPACN-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide
SMILESCCCCCCCCNc1ccc(C(=S)NCCN(C)C)cc1
InChIInChI=1S/C19H33N3S/c1-4-5-6-7-8-9-14-20-18-12-10-17(11-13-18)19(23)21-15-16-22(2)3/h10-13,20H,4-9,14-16H2,1-3H3,(H,21,23)
InChIKeySEWRAVHUIHUVDU-UHFFFAOYSA-N
MW335.56 g/mol
LogP4.29
Rot. Bonds12

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

N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide (PubChem CID 53361065) has the molecular formula C19H33N3S and a molecular weight of 335.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide
PubChem CID53361065
Molecular FormulaC19H33N3S
Molecular Weight335.56 g/mol
Exact Mass335.24
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide
SMILESCCCCCCCCNc1ccc(C(=S)NCCN(C)C)cc1
InChIInChI=1S/C19H33N3S/c1-4-5-6-7-8-9-14-20-18-12-10-17(11-13-18)19(23)21-15-16-22(2)3/h10-13,20H,4-9,14-16H2,1-3H3,(H,21,23)
InChIKeySEWRAVHUIHUVDU-UHFFFAOYSA-N
XLogP4.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.56
LogP ≤ 54.29
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 N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide (CID 53361065) is N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide is CCCCCCCCNc1ccc(C(=S)NCCN(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide?
The InChIKey is SEWRAVHUIHUVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3S/c1-4-5-6-7-8-9-14-20-18-12-10-17(11-13-18)19(23)21-15-16-22(2)3/h10-13,20H,4-9,14-16H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide?
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide has a molecular weight of 335.56 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide is sourced from PubChem (CID 53361065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).