1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea

C12H17ClN2S — CID 115570565

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC(C)c1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyCABARVAKBPZGOG-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.28
Rot. Bonds4

About 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea

1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea (PubChem CID 115570565) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
PubChem CID115570565
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea
SMILESCCCNC(=S)NC(C)c1ccccc1Cl
InChIInChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)
InChIKeyCABARVAKBPZGOG-UHFFFAOYSA-N
XLogP3.28
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8629060
1-[1-(4-ethylphenyl)ethyl]-3-propylthiourea
CID 19675086
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(propylcarbamoyl)acetamide
CID 9306320
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea (CID 115570565) is 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea is CCCNC(=S)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea?
The InChIKey is CABARVAKBPZGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-8-14-12(16)15-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea?
1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea has a molecular weight of 256.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-propylthiourea is sourced from PubChem (CID 115570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).