1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea

C16H25ClN2S — CID 19653149

IUPAC1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C16H25ClN2S/c1-4-6-11-19(12-7-5-2)16(20)18-15-10-8-9-14(17)13(15)3/h8-10H,4-7,11-12H2,1-3H3,(H,18,20)
InChIKeyAZIWASKGMGBBHG-UHFFFAOYSA-N
MW312.91 g/mol
LogP5.25
Rot. Bonds7

About 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea

1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 19653149) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID19653149
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea
SMILESCCCCN(CCCC)C(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C16H25ClN2S/c1-4-6-11-19(12-7-5-2)16(20)18-15-10-8-9-14(17)13(15)3/h8-10H,4-7,11-12H2,1-3H3,(H,18,20)
InChIKeyAZIWASKGMGBBHG-UHFFFAOYSA-N
XLogP5.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.91
LogP ≤ 55.25
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

3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
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
1-(3-chloro-2-methylphenyl)-3-dodecylthiourea
CID 19651379
1-(3-chloro-2-methylphenyl)-3-heptylthiourea
CID 19650849
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
1-(3-chloro-2-methylphenyl)-3-[2-(diethylamino)ethyl]thiourea
CID 8656190
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea (CID 19653149) is 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea is CCCCN(CCCC)C(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is AZIWASKGMGBBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-4-6-11-19(12-7-5-2)16(20)18-15-10-8-9-14(17)13(15)3/h8-10H,4-7,11-12H2,1-3H3,(H,18,20).
What are the key properties of 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea?
1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 312.91 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 19653149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).