1-[(3-chlorobenzoyl)amino]-3-ethylthiourea

C10H12ClN3OS — CID 4029166

IUPAC1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3OS/c1-2-12-10(16)14-13-9(15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyDISAKKULKQQGJV-UHFFFAOYSA-N
MW257.75 g/mol
LogP1.47
Rot. Bonds2

About 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea

1-[(3-chlorobenzoyl)amino]-3-ethylthiourea (PubChem CID 4029166) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
PubChem CID4029166
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H12ClN3OS/c1-2-12-10(16)14-13-9(15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H,13,15)(H2,12,14,16)
InChIKeyDISAKKULKQQGJV-UHFFFAOYSA-N
XLogP1.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 51.47
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-[(3-cyanobenzoyl)amino]-3-ethylthiourea
CID 7977611
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
1-[(3-chlorobenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8730957
N'-(3-chlorobenzoyl)-3,4-dimethylbenzohydrazide
CID 7918365
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385
N'-(4-butoxybenzoyl)-3-chlorobenzohydrazide
CID 9475751
3-chloro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161946
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4940346
N'-tert-butyl-3-chlorobenzohydrazide
CID 15617772
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026
N-(ethylcarbamothioyl)-3-methylbenzamide
CID 4947765

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea (CID 4029166) is 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea?
The InChIKey is DISAKKULKQQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-2-12-10(16)14-13-9(15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H,13,15)(H2,12,14,16).
What are the key properties of 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea?
1-[(3-chlorobenzoyl)amino]-3-ethylthiourea has a molecular weight of 257.75 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorobenzoyl)amino]-3-ethylthiourea is sourced from PubChem (CID 4029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).