1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea

C14H19ClN4O3S2 — CID 8730830

IUPAC1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3S2/c1-10(2)8-16-14(23)18-17-13(20)9-19(3)24(21,22)12-6-4-11(15)5-7-12/h4-7H,1,8-9H2,2-3H3,(H,17,20)(H2,16,18,23)
InChIKeyZCVCJDKSDBQUDO-UHFFFAOYSA-N
MW390.92 g/mol
LogP1.03
Rot. Bonds6

About 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea

1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 8730830) has the molecular formula C14H19ClN4O3S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID8730830
Molecular FormulaC14H19ClN4O3S2
Molecular Weight390.92 g/mol
Exact Mass390.06
IUPAC Name1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN4O3S2/c1-10(2)8-16-14(23)18-17-13(20)9-19(3)24(21,22)12-6-4-11(15)5-7-12/h4-7H,1,8-9H2,2-3H3,(H,17,20)(H2,16,18,23)
InChIKeyZCVCJDKSDBQUDO-UHFFFAOYSA-N
XLogP1.03
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2-hydroxyethyl)acetamide
CID 2173859
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100796959
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2583856
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 1330087
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 55614997
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 2709729
3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249274
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[2-(methylamino)propyl]acetamide
CID 120828067
N-[(2-chlorophenyl)methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2173194
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
CID 26516511

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea (CID 8730830) is 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is ZCVCJDKSDBQUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3S2/c1-10(2)8-16-14(23)18-17-13(20)9-19(3)24(21,22)12-6-4-11(15)5-7-12/h4-7H,1,8-9H2,2-3H3,(H,17,20)(H2,16,18,23).
What are the key properties of 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea?
1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 390.92 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 8730830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).