2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide

C10H12ClN3OS — CID 54277983

IUPAC2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
SMILESCc1c(Cl)cccc1NC(=S)NCC(N)=O
InChIInChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(6)14-10(16)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyROTPWEJUDMFXML-UHFFFAOYSA-N
MW257.75 g/mol
LogP1.42
Rot. Bonds3

About 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide

2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide (PubChem CID 54277983) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
PubChem CID54277983
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
SMILESCc1c(Cl)cccc1NC(=S)NCC(N)=O
InChIInChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(6)14-10(16)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H2,13,14,16)
InChIKeyROTPWEJUDMFXML-UHFFFAOYSA-N
XLogP1.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.42
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-(3-chloro-2-methylphenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]acetamide
CID 9216946
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
N-(3-chloro-2-methylphenyl)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]acetamide
CID 9216941
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
2-(4-carbamothioylphenyl)-N-(3-chloro-2-methylphenyl)acetamide
CID 63589257
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-methylbutanediamide
CID 82120222

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide (CID 54277983) is 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide is Cc1c(Cl)cccc1NC(=S)NCC(N)=O.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide?
The InChIKey is ROTPWEJUDMFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-6-7(11)3-2-4-8(6)14-10(16)13-5-9(12)15/h2-4H,5H2,1H3,(H2,12,15)(H2,13,14,16).
What are the key properties of 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide?
2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide has a molecular weight of 257.75 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide is sourced from PubChem (CID 54277983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).