1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea

C12H17ClN4S — CID 10826971

IUPAC1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
SMILESCCCC/N=C(\N)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN4S/c1-2-3-8-15-11(14)17-12(18)16-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H4,14,15,16,17,18)
InChIKeyQIWODQJGDRTFSE-UHFFFAOYSA-N
MW284.82 g/mol
LogP2.74
Rot. Bonds4

About 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea

1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea (PubChem CID 10826971) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
PubChem CID10826971
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
SMILESCCCC/N=C(\N)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN4S/c1-2-3-8-15-11(14)17-12(18)16-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H4,14,15,16,17,18)
InChIKeyQIWODQJGDRTFSE-UHFFFAOYSA-N
XLogP2.74
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(hexadecanoic acid)
CID 24820965
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;bis(octadecanoic acid)
CID 11983228
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea
CID 154336441
2-dodecyl-1-phenylguanidine
CID 101076594
(3Z)-3-[amino-(4-chloroanilino)methylidene]-2-[6-[[[(Z)-[amino-(4-chloroanilino)methylidene]amino]-(dimethylamino)methylidene]amino]hexyl]-1,1-dimethylguanidine;hydrochloride
CID 44523199
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810

Frequently Asked Questions

What is the IUPAC name of 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea (CID 10826971) is 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea is CCCC/N=C(\N)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea?
The InChIKey is QIWODQJGDRTFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-2-3-8-15-11(14)17-12(18)16-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea?
1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea has a molecular weight of 284.82 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 10826971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).