1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea

C14H21N3S — CID 6383696

IUPAC1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea
SMILESCC/C(Cc1ccccc1)=N/NC(=S)NC(C)C
InChIInChI=1S/C14H21N3S/c1-4-13(10-12-8-6-5-7-9-12)16-17-14(18)15-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,18)/b16-13-
InChIKeyJOLBYMIDNGOTPV-SSZFMOIBSA-N
MW263.41 g/mol
LogP2.87
Rot. Bonds5

About 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea

1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea (PubChem CID 6383696) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea
PubChem CID6383696
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea
SMILESCC/C(Cc1ccccc1)=N/NC(=S)NC(C)C
InChIInChI=1S/C14H21N3S/c1-4-13(10-12-8-6-5-7-9-12)16-17-14(18)15-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,18)/b16-13-
InChIKeyJOLBYMIDNGOTPV-SSZFMOIBSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.87
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

3-phenyl-N-[(E)-1-phenylbutan-2-ylideneamino]propanamide
CID 6074409
1-cyclohexyl-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
CID 4225121
[1-(4-hydroxyphenyl)butan-2-ylideneamino]thiourea
CID 4025688
2-(naphthalen-2-ylamino)-N-(1-phenylbutan-2-ylideneamino)propanamide
CID 4274264
N,1-diphenylbutan-2-imine
CID 13015455
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
N-(4-methylphenyl)-N'-[(Z)-1-phenylbutan-2-ylideneamino]butanediamide
CID 6371689
2,5-dimethyl-N-[(Z)-1-phenylbutan-2-ylideneamino]furan-3-carboxamide
CID 6371445
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-1-phenylbutan-2-ylideneamino]acetamide
CID 6147863
2-(naphthalen-2-ylamino)-N-[(Z)-1-phenylbutan-2-ylideneamino]acetamide
CID 6529279
N-(butan-2-ylcarbamothioyl)-2-phenylacetamide
CID 17137462
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea (CID 6383696) is 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea is CC/C(Cc1ccccc1)=N/NC(=S)NC(C)C.
What is the InChIKey of 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea?
The InChIKey is JOLBYMIDNGOTPV-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-13(10-12-8-6-5-7-9-12)16-17-14(18)15-11(2)3/h5-9,11H,4,10H2,1-3H3,(H2,15,17,18)/b16-13-.
What are the key properties of 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea?
1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea has a molecular weight of 263.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-phenylbutan-2-ylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6383696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).