1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea

C12H16ClN3OS — CID 64917889

IUPAC1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-12(2,3)16-11(17)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17)
InChIKeyZROOQFYTTGRZPS-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.89
Rot. Bonds2

About 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea

1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea (PubChem CID 64917889) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
PubChem CID64917889
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea
SMILESCC(C)(C)NC(=O)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H16ClN3OS/c1-12(2,3)16-11(17)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17)
InChIKeyZROOQFYTTGRZPS-UHFFFAOYSA-N
XLogP2.89
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
1-tert-butyl-3-(5-chloro-2-fluorophenyl)urea
CID 78786317
1-(2-carbamothioyl-5-chlorophenyl)-3-cyclopropylurea
CID 64920032
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
N-(2-carbamothioyl-5-chlorophenyl)cyclopropanecarboxamide
CID 64916810
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
CID 64918096
N-(2-carbamothioyl-5-chlorophenyl)-2-methylfuran-3-carboxamide
CID 64915208
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
CID 64916815
N-(2-carbamothioyl-5-chlorophenyl)-3-methylfuran-2-carboxamide
CID 64917019

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea?
The IUPAC name of 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea (CID 64917889) is 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea is CC(C)(C)NC(=O)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea?
The InChIKey is ZROOQFYTTGRZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-12(2,3)16-11(17)15-9-6-7(13)4-5-8(9)10(14)18/h4-6H,1-3H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea?
1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea has a molecular weight of 285.80 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-carbamothioyl-5-chlorophenyl)urea is sourced from PubChem (CID 64917889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).