(N'-hexan-3-ylcarbamimidoyl)thiourea

C8H18N4S — CID 131715893

IUPAC(N'-hexan-3-ylcarbamimidoyl)thiourea
SMILESCCCC(CC)/N=C(\N)NC(N)=S
InChIInChI=1S/C8H18N4S/c1-3-5-6(4-2)11-7(9)12-8(10)13/h6H,3-5H2,1-2H3,(H5,9,10,11,12,13)
InChIKeyFFQRTNDPOKVZNS-UHFFFAOYSA-N
MW202.33 g/mol
LogP0.71
Rot. Bonds4

About (N'-hexan-3-ylcarbamimidoyl)thiourea

(N'-hexan-3-ylcarbamimidoyl)thiourea (PubChem CID 131715893) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is (N'-hexan-3-ylcarbamimidoyl)thiourea.

Molecular Properties

Compound Name(N'-hexan-3-ylcarbamimidoyl)thiourea
PubChem CID131715893
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name(N'-hexan-3-ylcarbamimidoyl)thiourea
SMILESCCCC(CC)/N=C(\N)NC(N)=S
InChIInChI=1S/C8H18N4S/c1-3-5-6(4-2)11-7(9)12-8(10)13/h6H,3-5H2,1-2H3,(H5,9,10,11,12,13)
InChIKeyFFQRTNDPOKVZNS-UHFFFAOYSA-N
XLogP0.71
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-hexan-3-yl-1-hydroxyguanidine
CID 62483735
N'-hexan-3-ylcyclohexanecarboximidamide
CID 63176891
1-carbamimidoyl-2-(6-chlorohexan-3-yl)guanidine;hydrochloride
CID 176522828
2-heptan-4-yl-1-methylideneguanidine
CID 143219688
1-tert-butyl-2-octan-4-ylguanidine
CID 106025625
1-(diaminomethylidene)-2-heptan-3-ylguanidine
CID 18769921
1-(diaminomethylidene)-2-octan-3-ylguanidine
CID 87523734
2-butan-2-yl-1-prop-1-en-2-ylguanidine
CID 145461023
2-octan-4-ylguanidine
CID 106025621
N-carbamothioylbutanethioamide
CID 175191210
[N'-(1-methoxy-2-phenylethyl)carbamimidoyl]thiourea
CID 173348473
N'-octan-4-ylpropanimidamide
CID 106022229

Frequently Asked Questions

What is the IUPAC name of (N'-hexan-3-ylcarbamimidoyl)thiourea?
The IUPAC name of (N'-hexan-3-ylcarbamimidoyl)thiourea (CID 131715893) is (N'-hexan-3-ylcarbamimidoyl)thiourea.
What is the SMILES notation for (N'-hexan-3-ylcarbamimidoyl)thiourea?
The canonical SMILES for (N'-hexan-3-ylcarbamimidoyl)thiourea is CCCC(CC)/N=C(\N)NC(N)=S.
What is the InChIKey of (N'-hexan-3-ylcarbamimidoyl)thiourea?
The InChIKey is FFQRTNDPOKVZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-3-5-6(4-2)11-7(9)12-8(10)13/h6H,3-5H2,1-2H3,(H5,9,10,11,12,13).
What are the key properties of (N'-hexan-3-ylcarbamimidoyl)thiourea?
(N'-hexan-3-ylcarbamimidoyl)thiourea has a molecular weight of 202.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-hexan-3-ylcarbamimidoyl)thiourea is sourced from PubChem (CID 131715893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).