3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide

C14H22N2S — CID 54934148

IUPAC3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)cc1C)C(C)C
InChIInChI=1S/C14H22N2S/c1-5-8-16(10(2)3)13-7-6-12(14(15)17)9-11(13)4/h6-7,9-10H,5,8H2,1-4H3,(H2,15,17)
InChIKeySMEYLIYDJBTDRG-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.25
Rot. Bonds5

About 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide

3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide (PubChem CID 54934148) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
PubChem CID54934148
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
SMILESCCCN(c1ccc(C(N)=S)cc1C)C(C)C
InChIInChI=1S/C14H22N2S/c1-5-8-16(10(2)3)13-7-6-12(14(15)17)9-11(13)4/h6-7,9-10H,5,8H2,1-4H3,(H2,15,17)
InChIKeySMEYLIYDJBTDRG-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[methyl(propyl)amino]benzenecarbothioamide
CID 60930072
3-methyl-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55008708
4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 43269754
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-(aminomethyl)-2-methyl-N-propan-2-yl-N-propylaniline
CID 60930279
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 55008650
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide (CID 54934148) is 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide is CCCN(c1ccc(C(N)=S)cc1C)C(C)C.
What is the InChIKey of 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
The InChIKey is SMEYLIYDJBTDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-8-16(10(2)3)13-7-6-12(14(15)17)9-11(13)4/h6-7,9-10H,5,8H2,1-4H3,(H2,15,17).
What are the key properties of 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide?
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide has a molecular weight of 250.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide is sourced from PubChem (CID 54934148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).