1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea

C15H23N3S2 — CID 54337083

IUPAC1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea
SMILESCCCCCCC(N)=NC(=S)Nc1ccc(SC)cc1
InChIInChI=1S/C15H23N3S2/c1-3-4-5-6-7-14(16)18-15(19)17-12-8-10-13(20-2)11-9-12/h8-11H,3-7H2,1-2H3,(H3,16,17,18,19)
InChIKeyTWFQPIYKYVAUQS-UHFFFAOYSA-N
MW309.50 g/mol
LogP4.43
Rot. Bonds7

About 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea

1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 54337083) has the molecular formula C15H23N3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea
PubChem CID54337083
Molecular FormulaC15H23N3S2
Molecular Weight309.50 g/mol
Exact Mass309.13
IUPAC Name1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea
SMILESCCCCCCC(N)=NC(=S)Nc1ccc(SC)cc1
InChIInChI=1S/C15H23N3S2/c1-3-4-5-6-7-14(16)18-15(19)17-12-8-10-13(20-2)11-9-12/h8-11H,3-7H2,1-2H3,(H3,16,17,18,19)
InChIKeyTWFQPIYKYVAUQS-UHFFFAOYSA-N
XLogP4.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]heptanamide
CID 114752772
1-(1-aminopentylidene)-3-(4-methylphenyl)urea
CID 54427017
2-methyl-1-(4-methylsulfanylphenyl)guanidine
CID 62380340
2-amino-2-ethyl-N-(4-methylsulfanylphenyl)butanamide
CID 79809132
(4-methylsulfanylphenyl)carbamodithioic acid
CID 134086802
N'-(4-methylsulfanylphenyl)butanediamide
CID 142651980
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-phenyloctanethioamide
CID 3767527
2-amino-2-methyl-N-(4-methylsulfanylphenyl)pentanamide
CID 60848568
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
(4-methylsulfanylphenyl) nonanoate
CID 130419793

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea (CID 54337083) is 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea is CCCCCCC(N)=NC(=S)Nc1ccc(SC)cc1.
What is the InChIKey of 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is TWFQPIYKYVAUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S2/c1-3-4-5-6-7-14(16)18-15(19)17-12-8-10-13(20-2)11-9-12/h8-11H,3-7H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea?
1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 309.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoheptylidene)-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 54337083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).