1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea

C16H25N3S — CID 18206200

IUPAC1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
SMILESCCCC(CCC)=NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C16H25N3S/c1-5-8-14(9-6-2)18-19-16(20)17-15-11-7-10-12(3)13(15)4/h7,10-11H,5-6,8-9H2,1-4H3,(H2,17,19,20)
InChIKeyGSSAHLUHPBVTPC-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.55
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea

1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea (PubChem CID 18206200) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
PubChem CID18206200
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
SMILESCCCC(CCC)=NNC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C16H25N3S/c1-5-8-14(9-6-2)18-19-16(20)17-15-11-7-10-12(3)13(15)4/h7,10-11H,5-6,8-9H2,1-4H3,(H2,17,19,20)
InChIKeyGSSAHLUHPBVTPC-UHFFFAOYSA-N
XLogP4.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(benzhydrylideneamino)-3-(2,3-dimethylphenyl)thiourea
CID 7942915
1-(2,3-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3919934
1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
1-(4-bromo-2-ethylphenyl)-3-(2,3-dimethylphenyl)thiourea
CID 19687710
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657853

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea (CID 18206200) is 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea is CCCC(CCC)=NNC(=S)Nc1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea?
The InChIKey is GSSAHLUHPBVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-5-8-14(9-6-2)18-19-16(20)17-15-11-7-10-12(3)13(15)4/h7,10-11H,5-6,8-9H2,1-4H3,(H2,17,19,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea?
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea has a molecular weight of 291.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea is sourced from PubChem (CID 18206200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).