1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea

C12H14BrN3OS — CID 26169670

IUPAC1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN3OS/c1-3-6-14-12(18)16-15-11(17)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H,15,17)(H2,14,16,18)
InChIKeySJCCJLBXFJERHJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.05
Rot. Bonds3

About 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea

1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea (PubChem CID 26169670) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea
PubChem CID26169670
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H14BrN3OS/c1-3-6-14-12(18)16-15-11(17)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H,15,17)(H2,14,16,18)
InChIKeySJCCJLBXFJERHJ-UHFFFAOYSA-N
XLogP2.05
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-methylbenzamide
CID 3341944
3-bromo-4-methyl-N'-(2-methylbenzoyl)benzohydrazide
CID 920964
3-bromo-N-(2-hydroxyethylcarbamothioyl)-4-methylbenzamide
CID 4927361
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117603
(E)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227672
3-bromo-N'-(4-methoxybenzoyl)-4-methylbenzohydrazide
CID 4509106
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
CID 17352415
3-bromo-N-[(4-hydroxyphenyl)methyl]-4-methylbenzamide
CID 115671047

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea (CID 26169670) is 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea?
The InChIKey is SJCCJLBXFJERHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-6-14-12(18)16-15-11(17)9-5-4-8(2)10(13)7-9/h3-5,7H,1,6H2,2H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea?
1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea has a molecular weight of 328.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylbenzoyl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 26169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).