1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea

C10H12Cl3N3S — CID 2448697

IUPAC1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
SMILESCC(C)NC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3N3S/c1-5(2)14-10(17)16-15-9-7(12)3-6(11)4-8(9)13/h3-5,15H,1-2H3,(H2,14,16,17)
InChIKeyOCNSDWDIMIVLCV-UHFFFAOYSA-N
MW312.65 g/mol
LogP3.85
Rot. Bonds3

About 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea

1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 2448697) has the molecular formula C10H12Cl3N3S and a molecular weight of 312.65 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
PubChem CID2448697
Molecular FormulaC10H12Cl3N3S
Molecular Weight312.65 g/mol
Exact Mass310.98
IUPAC Name1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea
SMILESCC(C)NC(=S)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3N3S/c1-5(2)14-10(17)16-15-9-7(12)3-6(11)4-8(9)13/h3-5,15H,1-2H3,(H2,14,16,17)
InChIKeyOCNSDWDIMIVLCV-UHFFFAOYSA-N
XLogP3.85
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-(2,6-Dichloroanilino)-3-ethylurea
CID 2743134
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
1-(3,4-Dichlorophenyl)-4-methylthiosemicarbazide
CID 3031799
1-(2,6-Dichloroanilino)-3-propan-2-ylurea
CID 2743135
3-(4-chloroanilino)-1H-imidazole-2-thione
CID 14922141
1-(2,4,6-Trichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134101811
1-(2,4-Dichlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134102920
1-Cyclohexyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350004
1-(2-Methoxyethyl)-3-(2,4,6-trichloroanilino)thiourea
CID 2380779

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea (CID 2448697) is 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea is CC(C)NC(=S)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is OCNSDWDIMIVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3N3S/c1-5(2)14-10(17)16-15-9-7(12)3-6(11)4-8(9)13/h3-5,15H,1-2H3,(H2,14,16,17).
What are the key properties of 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea?
1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 312.65 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 2448697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).