1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea

C11H14Cl2N4OS — CID 110190467

IUPAC1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C11H14Cl2N4OS/c1-6(2)17(10(14)19)16-11(18)15-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H2,14,19)(H2,15,16,18)
InChIKeyUVJCGGGCXVMZHG-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.98
Rot. Bonds2

About 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea

1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea (PubChem CID 110190467) has the molecular formula C11H14Cl2N4OS and a molecular weight of 321.23 g/mol. Its IUPAC name is 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea
PubChem CID110190467
Molecular FormulaC11H14Cl2N4OS
Molecular Weight321.23 g/mol
Exact Mass320.03
IUPAC Name1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea
SMILESCC(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C11H14Cl2N4OS/c1-6(2)17(10(14)19)16-11(18)15-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H2,14,19)(H2,15,16,18)
InChIKeyUVJCGGGCXVMZHG-UHFFFAOYSA-N
XLogP2.98
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297

Frequently Asked Questions

What is the IUPAC name of 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea (CID 110190467) is 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea is CC(C)N(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S.
What is the InChIKey of 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea?
The InChIKey is UVJCGGGCXVMZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4OS/c1-6(2)17(10(14)19)16-11(18)15-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H2,14,19)(H2,15,16,18).
What are the key properties of 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea?
1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea has a molecular weight of 321.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 110190467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).