1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea

C12H17N3S — CID 131990820

IUPAC1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
SMILESCC(C)(C)/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C12H17N3S/c1-12(2,3)9-13-15-11(16)14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,14,15,16)/b13-9+
InChIKeyQTWLRFPUBSWOOL-UKTHLTGXSA-N
MW235.36 g/mol
LogP3.00
Rot. Bonds2

About 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea

1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea (PubChem CID 131990820) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
PubChem CID131990820
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
SMILESCC(C)(C)/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C12H17N3S/c1-12(2,3)9-13-15-11(16)14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,14,15,16)/b13-9+
InChIKeyQTWLRFPUBSWOOL-UKTHLTGXSA-N
XLogP3.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.00
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-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(E)-2-aminopropylideneamino]-3-phenylthiourea
CID 58684536
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-phenyl-3-[(Z)-3-phenylpropylideneamino]thiourea
CID 6231259
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
CID 4922452

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea (CID 131990820) is 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea is CC(C)(C)/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea?
The InChIKey is QTWLRFPUBSWOOL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17N3S/c1-12(2,3)9-13-15-11(16)14-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,14,15,16)/b13-9+.
What are the key properties of 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea?
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea has a molecular weight of 235.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea is sourced from PubChem (CID 131990820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).