4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide

C13H18N2S — CID 81276460

IUPAC4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)C2CC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2S/c1-8-7-11(5-6-12(8)13(14)16)15-9(2)10-3-4-10/h5-7,9-10,15H,3-4H2,1-2H3,(H2,14,16)
InChIKeyGOQTVOKHXCULCW-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.84
Rot. Bonds4

About 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide

4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide (PubChem CID 81276460) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
PubChem CID81276460
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)C2CC2)ccc1C(N)=S
InChIInChI=1S/C13H18N2S/c1-8-7-11(5-6-12(8)13(14)16)15-9(2)10-3-4-10/h5-7,9-10,15H,3-4H2,1-2H3,(H2,14,16)
InChIKeyGOQTVOKHXCULCW-UHFFFAOYSA-N
XLogP2.84
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-(1-cyclopropylethylamino)pyridine-2-carbothioamide
CID 62925384
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
N-(1-cyclopentylethyl)-3,4-dimethylaniline
CID 62634053
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide (CID 81276460) is 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide is Cc1cc(NC(C)C2CC2)ccc1C(N)=S.
What is the InChIKey of 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide?
The InChIKey is GOQTVOKHXCULCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-8-7-11(5-6-12(8)13(14)16)15-9(2)10-3-4-10/h5-7,9-10,15H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide?
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81276460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).