1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea

C12H19N3S — CID 134369499

IUPAC1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(CNC(C)C)cc1
InChIInChI=1S/C12H19N3S/c1-9(2)14-8-10-4-6-11(7-5-10)15-12(16)13-3/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeySRNAOWGIXILJCS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.10
Rot. Bonds4

About 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea

1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea (PubChem CID 134369499) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
PubChem CID134369499
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(CNC(C)C)cc1
InChIInChI=1S/C12H19N3S/c1-9(2)14-8-10-4-6-11(7-5-10)15-12(16)13-3/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeySRNAOWGIXILJCS-UHFFFAOYSA-N
XLogP2.10
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[4-(methylaminomethyl)phenyl]thiourea
CID 134242005
1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
CID 149335506
N-[4-[(propan-2-ylamino)methyl]phenyl]pentanamide
CID 106910393
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
2,2,2-trifluoro-N-[4-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 15498276
1-methyl-3-[4-(2-methyliodanuidylethyl)phenyl]thiourea
CID 163723607
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
2-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]cyclopropane-1-carboxamide
CID 106910392
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea (CID 134369499) is 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea is CNC(=S)Nc1ccc(CNC(C)C)cc1.
What is the InChIKey of 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea?
The InChIKey is SRNAOWGIXILJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(2)14-8-10-4-6-11(7-5-10)15-12(16)13-3/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16).
What are the key properties of 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea?
1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea has a molecular weight of 237.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea is sourced from PubChem (CID 134369499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).