4-(dipropylamino)-2-methylbenzenecarbothioamide

C14H22N2S — CID 81278412

IUPAC4-(dipropylamino)-2-methylbenzenecarbothioamide
SMILESCCCN(CCC)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-4-8-16(9-5-2)12-6-7-13(14(15)17)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,17)
InChIKeyMWDAZNJYVRHEDN-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.26
Rot. Bonds6

About 4-(dipropylamino)-2-methylbenzenecarbothioamide

4-(dipropylamino)-2-methylbenzenecarbothioamide (PubChem CID 81278412) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-(dipropylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(dipropylamino)-2-methylbenzenecarbothioamide
PubChem CID81278412
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-(dipropylamino)-2-methylbenzenecarbothioamide
SMILESCCCN(CCC)c1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H22N2S/c1-4-8-16(9-5-2)12-6-7-13(14(15)17)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,17)
InChIKeyMWDAZNJYVRHEDN-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(dipropylamino)-2-methylbenzenecarbothioamide (CID 81278412) is 4-(dipropylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(dipropylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(dipropylamino)-2-methylbenzenecarbothioamide is CCCN(CCC)c1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-(dipropylamino)-2-methylbenzenecarbothioamide?
The InChIKey is MWDAZNJYVRHEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-4-8-16(9-5-2)12-6-7-13(14(15)17)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,17).
What are the key properties of 4-(dipropylamino)-2-methylbenzenecarbothioamide?
4-(dipropylamino)-2-methylbenzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).