1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea

C16H23N3S — CID 135138920

IUPAC1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCC(=C/C(C)C)/C=N/NC(=S)Nc1c(C)cccc1C
InChIInChI=1S/C16H23N3S/c1-11(2)9-12(3)10-17-19-16(20)18-15-13(4)7-6-8-14(15)5/h6-11H,1-5H3,(H2,18,19,20)/b12-9-,17-10+
InChIKeyHNWDMROMVPQEIB-CVRKYSSXSA-N
MW289.45 g/mol
LogP4.18
Rot. Bonds4

About 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea

1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea (PubChem CID 135138920) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea
PubChem CID135138920
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea
SMILESCC(=C/C(C)C)/C=N/NC(=S)Nc1c(C)cccc1C
InChIInChI=1S/C16H23N3S/c1-11(2)9-12(3)10-17-19-16(20)18-15-13(4)7-6-8-14(15)5/h6-11H,1-5H3,(H2,18,19,20)/b12-9-,17-10+
InChIKeyHNWDMROMVPQEIB-CVRKYSSXSA-N
XLogP4.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.18
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-(2,6-dimethylphenyl)-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 7930509
1-(cyclohexylideneamino)-3-(2,6-dimethylphenyl)thiourea
CID 7930447
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2,6-dimethylphenyl)thiourea
CID 6104719
1-[(4-tert-butylcyclohexylidene)amino]-3-(2,6-dimethylphenyl)thiourea
CID 7930486
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135745561
N-[(2,6-dimethylphenyl)carbamothioyl]-2-methylpropanamide
CID 4928043
1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
CID 3661334
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea (CID 135138920) is 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea is CC(=C/C(C)C)/C=N/NC(=S)Nc1c(C)cccc1C.
What is the InChIKey of 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is HNWDMROMVPQEIB-CVRKYSSXSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11(2)9-12(3)10-17-19-16(20)18-15-13(4)7-6-8-14(15)5/h6-11H,1-5H3,(H2,18,19,20)/b12-9-,17-10+.
What are the key properties of 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea?
1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 289.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 135138920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).