1-imino-3-(2-methylphenyl)thiourea

C8H9N3S — CID 175716953

IUPAC1-imino-3-(2-methylphenyl)thiourea
SMILES[H]/N=N/C(=S)Nc1ccccc1C
InChIInChI=1S/C8H9N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5,9H,1H3,(H,10,12)/b11-9+
InChIKeyRRLWSWCNLUBCAZ-PKNBQFBNSA-N
MW179.25 g/mol
LogP2.72
Rot. Bonds1

About 1-imino-3-(2-methylphenyl)thiourea

1-imino-3-(2-methylphenyl)thiourea (PubChem CID 175716953) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 1-imino-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-imino-3-(2-methylphenyl)thiourea
PubChem CID175716953
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name1-imino-3-(2-methylphenyl)thiourea
SMILES[H]/N=N/C(=S)Nc1ccccc1C
InChIInChI=1S/C8H9N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5,9H,1H3,(H,10,12)/b11-9+
InChIKeyRRLWSWCNLUBCAZ-PKNBQFBNSA-N
XLogP2.72
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide
CID 126661898
1-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)-3-(2-methylphenyl)thiourea
CID 788706
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
N-but-2-en-2-yl-2-methylaniline
CID 74062995
(2-methylphenyl)urea;phosphane
CID 175888509
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456

Frequently Asked Questions

What is the IUPAC name of 1-imino-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-imino-3-(2-methylphenyl)thiourea (CID 175716953) is 1-imino-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-imino-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-imino-3-(2-methylphenyl)thiourea is [H]/N=N/C(=S)Nc1ccccc1C.
What is the InChIKey of 1-imino-3-(2-methylphenyl)thiourea?
The InChIKey is RRLWSWCNLUBCAZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C8H9N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5,9H,1H3,(H,10,12)/b11-9+.
What are the key properties of 1-imino-3-(2-methylphenyl)thiourea?
1-imino-3-(2-methylphenyl)thiourea has a molecular weight of 179.25 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 175716953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).