1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea

C12H18N4S — CID 5356027

IUPAC1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N/N=C\c1ccc(N)cc1
InChIInChI=1S/C12H18N4S/c1-9(2)7-14-12(17)16-15-8-10-3-5-11(13)6-4-10/h3-6,8-9H,7,13H2,1-2H3,(H2,14,16,17)/b15-8-
InChIKeyOYRMBWQIWOOKOD-NVNXTCNLSA-N
MW250.37 g/mol
LogP1.72
Rot. Bonds4

About 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea

1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea (PubChem CID 5356027) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea
PubChem CID5356027
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)N/N=C\c1ccc(N)cc1
InChIInChI=1S/C12H18N4S/c1-9(2)7-14-12(17)16-15-8-10-3-5-11(13)6-4-10/h3-6,8-9H,7,13H2,1-2H3,(H2,14,16,17)/b15-8-
InChIKeyOYRMBWQIWOOKOD-NVNXTCNLSA-N
XLogP1.72
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
N-[(4-aminophenyl)methylideneamino]acetamide
CID 123694049
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
N'-[(Z)-(4-ethylphenyl)methylideneamino]-N-(2-methylpropyl)oxamide
CID 40538842
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea (CID 5356027) is 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)N/N=C\c1ccc(N)cc1.
What is the InChIKey of 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea?
The InChIKey is OYRMBWQIWOOKOD-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(2)7-14-12(17)16-15-8-10-3-5-11(13)6-4-10/h3-6,8-9H,7,13H2,1-2H3,(H2,14,16,17)/b15-8-.
What are the key properties of 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea?
1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea has a molecular weight of 250.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-aminophenyl)methylideneamino]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 5356027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).