1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea

C14H20ClN3O3S — CID 8624726

IUPAC1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCCCCOCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3S/c1-2-3-8-21-9-4-7-16-14(22)17-13-10-11(18(19)20)5-6-12(13)15/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,22)
InChIKeyVDQSZLLDKVOQSI-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.74
Rot. Bonds9

About 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea

1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 8624726) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID8624726
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
SMILESCCCCOCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3S/c1-2-3-8-21-9-4-7-16-14(22)17-13-10-11(18(19)20)5-6-12(13)15/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,22)
InChIKeyVDQSZLLDKVOQSI-UHFFFAOYSA-N
XLogP3.74
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
CID 8563965
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
N-[(2-chloro-5-nitrophenyl)carbamothioyl]dodecanamide
CID 3265866
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
2-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea (CID 8624726) is 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea is CCCCOCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is VDQSZLLDKVOQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-2-3-8-21-9-4-7-16-14(22)17-13-10-11(18(19)20)5-6-12(13)15/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,22).
What are the key properties of 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea?
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 345.85 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 8624726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).