1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea

C12H17ClN4OS2 — CID 2803660

IUPAC1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN4OS2/c1-18-7-3-6-14-11(19)16-17-12(20)15-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H2,14,16,19)(H2,15,17,20)
InChIKeyHJIRQKVLQQRQDC-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.04
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea

1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea (PubChem CID 2803660) has the molecular formula C12H17ClN4OS2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
PubChem CID2803660
Molecular FormulaC12H17ClN4OS2
Molecular Weight332.88 g/mol
Exact Mass332.05
IUPAC Name1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea
SMILESCOCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN4OS2/c1-18-7-3-6-14-11(19)16-17-12(20)15-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H2,14,16,19)(H2,15,17,20)
InChIKeyHJIRQKVLQQRQDC-UHFFFAOYSA-N
XLogP2.04
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea (CID 2803660) is 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea is COCCCNC(=S)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
The InChIKey is HJIRQKVLQQRQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4OS2/c1-18-7-3-6-14-11(19)16-17-12(20)15-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H2,14,16,19)(H2,15,17,20).
What are the key properties of 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea?
1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea has a molecular weight of 332.88 g/mol, XLogP of 2.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea is sourced from PubChem (CID 2803660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).