3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea

C14H21ClN2S — CID 17379704

IUPAC3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H21ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,16,18)
InChIKeyRNBAOALQKAPDEF-UHFFFAOYSA-N
MW284.86 g/mol
LogP4.47
Rot. Bonds5

About 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea

3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea (PubChem CID 17379704) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
PubChem CID17379704
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C14H21ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,16,18)
InChIKeyRNBAOALQKAPDEF-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
CID 19653149
3-(3-chloro-2-methylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653077
2-[(3-chloro-2-methylphenyl)carbamothioyl-ethylamino]-N-ethylacetamide
CID 9213584
3-[acetyl(propyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 113115032
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
3-naphthalen-1-yl-1,1-dipropylthiourea
CID 19653014
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
1-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
3-(3-chloro-2-methylphenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110890389
3-(3-chloro-2-methylphenyl)-1-(4-hydroxyphenyl)-1-methylthiourea
CID 8624940
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea (CID 17379704) is 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea is CCCN(CCC)C(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea?
The InChIKey is RNBAOALQKAPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-4-9-17(10-5-2)14(18)16-13-8-6-7-12(15)11(13)3/h6-8H,4-5,9-10H2,1-3H3,(H,16,18).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea?
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea has a molecular weight of 284.86 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea is sourced from PubChem (CID 17379704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).