1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea

C15H23N3S — CID 18225939

IUPAC1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCCC(CC)=NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23N3S/c1-5-13(6-2)17-18-15(19)16-14-9-7-12(8-10-14)11(3)4/h7-11H,5-6H2,1-4H3,(H2,16,18,19)
InChIKeyNHPBXKRKIWSVQD-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.27
Rot. Bonds5

About 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea

1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 18225939) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID18225939
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCCC(CC)=NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23N3S/c1-5-13(6-2)17-18-15(19)16-14-9-7-12(8-10-14)11(3)4/h7-11H,5-6H2,1-4H3,(H2,16,18,19)
InChIKeyNHPBXKRKIWSVQD-UHFFFAOYSA-N
XLogP4.27
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.27
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-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18267005
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099

Frequently Asked Questions

What is the IUPAC name of 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea (CID 18225939) is 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea is CCC(CC)=NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is NHPBXKRKIWSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-5-13(6-2)17-18-15(19)16-14-9-7-12(8-10-14)11(3)4/h7-11H,5-6H2,1-4H3,(H2,16,18,19).
What are the key properties of 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 277.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 18225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).