1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea

C14H21ClN4OS2 — CID 8562133

IUPAC1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
SMILESCCOCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H21ClN4OS2/c1-3-20-9-5-8-16-13(21)18-19-14(22)17-12-7-4-6-11(15)10(12)2/h4,6-7H,3,5,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)
InChIKeyDZTMHPKLVNYUII-UHFFFAOYSA-N
MW360.94 g/mol
LogP2.74
Rot. Bonds6

About 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea

1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea (PubChem CID 8562133) has the molecular formula C14H21ClN4OS2 and a molecular weight of 360.94 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
PubChem CID8562133
Molecular FormulaC14H21ClN4OS2
Molecular Weight360.94 g/mol
Exact Mass360.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
SMILESCCOCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H21ClN4OS2/c1-3-20-9-5-8-16-13(21)18-19-14(22)17-12-7-4-6-11(15)10(12)2/h4,6-7H,3,5,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)
InChIKeyDZTMHPKLVNYUII-UHFFFAOYSA-N
XLogP2.74
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.94
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110020567
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-(2,6-dichloro-3-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115610639
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17122972

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea (CID 8562133) is 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea is CCOCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
The InChIKey is DZTMHPKLVNYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4OS2/c1-3-20-9-5-8-16-13(21)18-19-14(22)17-12-7-4-6-11(15)10(12)2/h4,6-7H,3,5,8-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea?
1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea has a molecular weight of 360.94 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea is sourced from PubChem (CID 8562133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).