1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea

C18H15BrN4OS2 — CID 71518917

IUPAC1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
SMILESCc1nc(-c2ccc(Br)cc2)sc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H15BrN4OS2/c1-11-15(26-17(20-11)12-7-9-13(19)10-8-12)16(24)22-23-18(25)21-14-5-3-2-4-6-14/h2-10H,1H3,(H,22,24)(H2,21,23,25)
InChIKeyNANSGQVFYYWNRX-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.51
Rot. Bonds3

About 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea

1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea (PubChem CID 71518917) has the molecular formula C18H15BrN4OS2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
PubChem CID71518917
Molecular FormulaC18H15BrN4OS2
Molecular Weight447.38 g/mol
Exact Mass445.99
IUPAC Name1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
SMILESCc1nc(-c2ccc(Br)cc2)sc1C(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H15BrN4OS2/c1-11-15(26-17(20-11)12-7-9-13(19)10-8-12)16(24)22-23-18(25)21-14-5-3-2-4-6-14/h2-10H,1H3,(H,22,24)(H2,21,23,25)
InChIKeyNANSGQVFYYWNRX-UHFFFAOYSA-N
XLogP4.51
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439398
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 9085390
N-[4-[2-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 25439927
4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
4-methyl-N-phenyl-2-(4-sulfamoylphenyl)-1,3-thiazole-5-carboxamide
CID 60620632
1-[(4-methylthiadiazole-5-carbonyl)amino]-3-phenylthiourea
CID 57396205
1-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8787113
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
1-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]-3-(1,2,2-trichloroethenyl)urea
CID 2797681
4-methyl-N'-[2-(4-methylanilino)acetyl]-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 18293182
N'-(2-fluorobenzoyl)-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 7970391

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea (CID 71518917) is 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea is Cc1nc(-c2ccc(Br)cc2)sc1C(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea?
The InChIKey is NANSGQVFYYWNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4OS2/c1-11-15(26-17(20-11)12-7-9-13(19)10-8-12)16(24)22-23-18(25)21-14-5-3-2-4-6-14/h2-10H,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea?
1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea has a molecular weight of 447.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 71518917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).