1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea

C13H15ClFN3OS2 — CID 17373515

IUPAC1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CC1
InChIInChI=1S/C13H15ClFN3OS2/c14-10-2-1-3-11(15)9(10)6-21-7-12(19)17-18-13(20)16-8-4-5-8/h1-3,8H,4-7H2,(H,17,19)(H2,16,18,20)
InChIKeyRHHDGJLFOZXXHX-UHFFFAOYSA-N
MW347.87 g/mol
LogP2.37
Rot. Bonds5

About 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea

1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea (PubChem CID 17373515) has the molecular formula C13H15ClFN3OS2 and a molecular weight of 347.87 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea
PubChem CID17373515
Molecular FormulaC13H15ClFN3OS2
Molecular Weight347.87 g/mol
Exact Mass347.03
IUPAC Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CC1
InChIInChI=1S/C13H15ClFN3OS2/c14-10-2-1-3-11(15)9(10)6-21-7-12(19)17-18-13(20)16-8-4-5-8/h1-3,8H,4-7H2,(H,17,19)(H2,16,18,20)
InChIKeyRHHDGJLFOZXXHX-UHFFFAOYSA-N
XLogP2.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N1-methyl-2-{2-[(2,6-dichlorobenzyl)thio]acetyl}hydrazine-1-carbothioamide
CID 2803384
1-[[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea
CID 2204785
2-{[(2-chlorobenzyl)sulfanyl]acetyl}-N-cyclohexylhydrazinecarbothioamide
CID 1825998
N-butyl-2-{[(2-chloro-6-fluorobenzyl)sulfanyl]acetyl}hydrazinecarboxamide
CID 17270461
2-[(2-chloro-6-fluorophenyl)acetyl]-N-cyclopropylhydrazinecarbothioamide
CID 17372404
N-(4-chlorobenzyl)-2-{[(2-chloro-4-fluorobenzyl)sulfanyl]acetyl}hydrazinecarbothioamide
CID 17373191
2-{[(2-chloro-4-fluorobenzyl)sulfanyl]acetyl}-N-(1-phenylethyl)hydrazinecarbothioamide
CID 17373214
N-butyl-2-{[(2-chloro-4-fluorobenzyl)sulfanyl]acetyl}hydrazinecarboxamide
CID 17383850
1-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-propan-2-ylthiourea
CID 24487104
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1S)-1-phenylethyl]thiourea
CID 40621871
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(1R)-1-phenylethyl]thiourea
CID 40622002
2-{[(2-chlorobenzyl)sulfanyl]acetyl}-N-(2-phenylethyl)hydrazinecarbothioamide
CID 2204557

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea (CID 17373515) is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea is O=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CC1.
What is the InChIKey of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea?
The InChIKey is RHHDGJLFOZXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS2/c14-10-2-1-3-11(15)9(10)6-21-7-12(19)17-18-13(20)16-8-4-5-8/h1-3,8H,4-7H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea?
1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea has a molecular weight of 347.87 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclopropylthiourea is sourced from PubChem (CID 17373515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).